1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C17H19N3O2S — CID 56761865

IUPAC1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCC2)C(c2cccc(O)c2)S1
InChIInChI=1S/C17H19N3O2S/c1-10-18-16-14(15(23-10)11-5-4-8-13(21)9-11)17(22)19-20(16)12-6-2-3-7-12/h4-5,8-9,12,15,21H,2-3,6-7H2,1H3,(H,19,22)
InChIKeyYTKUAEDVIMLKKU-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.88
Rot. Bonds2

About 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 56761865) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID56761865
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCC2)C(c2cccc(O)c2)S1
InChIInChI=1S/C17H19N3O2S/c1-10-18-16-14(15(23-10)11-5-4-8-13(21)9-11)17(22)19-20(16)12-6-2-3-7-12/h4-5,8-9,12,15,21H,2-3,6-7H2,1H3,(H,19,22)
InChIKeyYTKUAEDVIMLKKU-UHFFFAOYSA-N
XLogP3.88
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 56761865) is 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCCC2)C(c2cccc(O)c2)S1.
What is the InChIKey of 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is YTKUAEDVIMLKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10-18-16-14(15(23-10)11-5-4-8-13(21)9-11)17(22)19-20(16)12-6-2-3-7-12/h4-5,8-9,12,15,21H,2-3,6-7H2,1H3,(H,19,22).
What are the key properties of 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 329.43 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 56761865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).